2-[(15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-[(4-chlorophenyl)methyl]benzamide

• ChemBase编号: 214806
• 分子式: C33H24Cl2N4O3
• 平均质量: 595.47466
• 单一同位素质量: 594.12254601
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(Cl)ccc2)[nH]c2c1cccc2)c1c(C(=O)NCc2ccc(Cl)cc2)cccc1
• Canonical SMILES: Clc1cccc(c1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C33H24Cl2N4O3/c34-21-14-12-19(13-15-21)18-36-31(40)24-9-2-4-11-27(24)39-32(41)28-17-25-23-8-1-3-10-26(23)37-29(25)30(38(28)33(39)42)20-6-5-7-22(35)16-20/h1-16,28,30,37H,17-18H2,(H,36,40)/t28-,30?/m0/s1
• InChIKey: XAVNYXNTFOECHV-MBCWZBCWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-[(4-chlorophenyl)methyl]benzamide
• IUPAC传统名: 2-[(15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-[(4-chlorophenyl)methyl]benzamide

登记号

• PubChem SID: 164270716
• PubChem CID: 16405482

理论计算性质

• Acid pKa: 12.89122
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.44129
• LogD (pH = 7.4): 6.441289
• Log P: 6.4412904
• 摩尔折射率: 161.7287 cm^3
• 极化性: 62.846786 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds